1,9-dimethyl-4-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 704222
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C19H26N6O/c1-22-9-7-19(8-10-22)13-24(12-11-23(19)2)18(26)16-3-5-17(6-4-16)25-14-20-21-15-25/h3-6,14-15H,7-13H2,1-2H3
• InChIKey: BWWJPTSSDHBBJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-dimethyl-4-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 1,9-dimethyl-4-[4-(1,2,4-triazol-4-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 1,9-dimethyl-4-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.9800246
• LogD (pH = 7.4): -1.7332973
• Log P: -0.1283545
• Molar Refractivity: 114.4852 cm^3
• Polarizability: 39.375618 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.41
• LOG S: -2.13
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 2